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#$Date: 2016-03-25 15:59:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179946 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/41/7024178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7024178
loop_
_publ_author_name
'Nishinaga, Tohru'
'Aono, Tomoshi'
'Isomura, Eigo'
'Watanabe, Sayaka'
'Miyake, Yoshihiro'
'Miyazaki, Akira'
'Enoki, Toshiaki'
'Miyasaka, Hitoshi'
'Otani, Hiroyuki'
'Iyoda, Masahiko'
_publ_section_title
;
 Structural, electronic and magnetic properties of Cu(II) complexes of
 2-substituted tropones bearing a ferrocenyl group at 5-position.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2293
_journal_page_last               2300
_journal_paper_doi               10.1039/b912255a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C44 H46 Cu F6 Fe2 N2 O8 S2'
_chemical_formula_weight         1084.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.055(3)
_cell_length_b                   18.374(5)
_cell_length_c                   7.719(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2237.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6113
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.7832
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                3562
_reflns_number_total             5118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912255a.txt
_cod_data_source_block           2
_cod_original_cell_volume        2237.1(10)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7024178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.05360(17) -0.09356(14) 0.2682(3) 0.0256(5) Uani 1 1 d .
C2 C -0.02934(16) -0.12108(14) 0.2051(3) 0.0245(5) Uani 1 1 d .
C3 C -0.06798(16) -0.17997(15) 0.2644(3) 0.0267(5) Uani 1 1 d .
H1 H -0.1245 -0.1859 0.2109 0.032 Uiso 1 1 calc R
C4 C -0.03801(16) -0.23277(14) 0.3907(3) 0.0274(5) Uani 1 1 d .
H2 H -0.0778 -0.2673 0.4093 0.033 Uiso 1 1 calc R
C5 C 0.04232(16) -0.24164(14) 0.4928(3) 0.0265(5) Uani 1 1 d .
C6 C 0.11029(17) -0.19178(16) 0.4933(4) 0.0300(6) Uani 1 1 d .
H3 H 0.1599 -0.2038 0.5708 0.036 Uiso 1 1 calc R
C7 C 0.11526(16) -0.12941(15) 0.3998(4) 0.0283(5) Uani 1 1 d .
H4 H 0.1675 -0.1061 0.4255 0.034 Uiso 1 1 calc R
C8 C 0.05764(17) -0.30588(15) 0.6050(3) 0.0287(6) Uani 1 1 d .
C9 C 0.00957(18) -0.37229(16) 0.5785(4) 0.0343(6) Uani 1 1 d .
H5 H -0.0388 -0.3802 0.4935 0.041 Uiso 1 1 calc R
C10 C 0.0492(2) -0.42380(18) 0.7057(4) 0.0404(7) Uani 1 1 d .
H6 H 0.0313 -0.4714 0.7178 0.048 Uiso 1 1 calc R
C11 C 0.1208(2) -0.38980(19) 0.8110(4) 0.0424(8) Uani 1 1 d .
H7 H 0.1574 -0.4113 0.9046 0.051 Uiso 1 1 calc R
C12 C 0.12702(19) -0.31786(18) 0.7495(4) 0.0353(6) Uani 1 1 d .
H8 H 0.1687 -0.2842 0.7946 0.042 Uiso 1 1 calc R
C13 C 0.1801(2) -0.36351(19) 0.3300(4) 0.0417(7) Uani 1 1 d .
H9 H 0.1719 -0.3197 0.2688 0.050 Uiso 1 1 calc R
C14 C 0.1283(2) -0.4264(2) 0.2965(4) 0.0444(8) Uani 1 1 d .
H10 H 0.0804 -0.4314 0.2087 0.053 Uiso 1 1 calc R
C15 C 0.1627(2) -0.48007(19) 0.4203(4) 0.0432(7) Uani 1 1 d .
H11 H 0.1414 -0.5268 0.4283 0.052 Uiso 1 1 calc R
C16 C 0.2346(2) -0.45071(18) 0.5291(4) 0.0422(7) Uani 1 1 d .
H12 H 0.2687 -0.4745 0.6226 0.051 Uiso 1 1 calc R
C17 C 0.2464(2) -0.37927(19) 0.4731(4) 0.0421(7) Uani 1 1 d .
H13 H 0.2900 -0.3479 0.5215 0.051 Uiso 1 1 calc R
Fe1 Fe 0.13150(2) -0.38947(2) 0.54928(5) 0.02808(13) Uani 1 1 d .
O1 O 0.07624(12) -0.03372(10) 0.2042(2) 0.0301(4) Uani 1 1 d .
N1 N -0.07788(13) -0.07848(12) 0.0593(3) 0.0240(4) Uani 1 1 d .
C18 C -0.15273(16) -0.04127(15) 0.1123(4) 0.0297(6) Uani 1 1 d .
H14 H -0.1916 -0.0779 0.1407 0.036 Uiso 1 1 calc R
H15 H -0.1823 -0.0132 0.0132 0.036 Uiso 1 1 calc R
C19 C -0.1280(2) 0.00852(17) 0.2683(4) 0.0386(7) Uani 1 1 d .
H16 H -0.1779 0.0308 0.2964 0.058 Uiso 1 1 calc R
H17 H -0.0905 0.0456 0.2403 0.058 Uiso 1 1 calc R
H18 H -0.0998 -0.0191 0.3678 0.058 Uiso 1 1 calc R
C20 C -0.1085(2) -0.12623(16) -0.0981(4) 0.0349(6) Uani 1 1 d .
H19 H -0.1501 -0.1602 -0.0690 0.042 Uiso 1 1 calc R
H20 H -0.1365 -0.0961 -0.1948 0.042 Uiso 1 1 calc R
C21 C -0.0388(3) -0.1683(2) -0.1576(5) 0.0538(10) Uani 1 1 d .
H21 H -0.0622 -0.1976 -0.2579 0.081 Uiso 1 1 calc R
H22 H -0.0116 -0.1992 -0.0635 0.081 Uiso 1 1 calc R
H23 H 0.0020 -0.1351 -0.1894 0.081 Uiso 1 1 calc R
S1 S -0.23327(5) -0.33575(4) 0.09957(11) 0.0414(2) Uani 1 1 d .
O2 O -0.23157(16) -0.25899(14) 0.0742(4) 0.0612(7) Uani 1 1 d .
O3 O -0.1971(2) -0.3590(2) 0.2751(4) 0.0786(10) Uani 1 1 d .
O4 O -0.31151(17) -0.36981(16) 0.0187(4) 0.0632(8) Uani 1 1 d .
C22 C -0.1561(3) -0.3680(2) -0.0266(6) 0.0603(10) Uani 1 1 d .
F1 F -0.07914(15) -0.34150(17) 0.0346(4) 0.0818(8) Uani 1 1 d .
F2 F -0.1502(2) -0.44026(16) -0.0233(5) 0.1091(12) Uani 1 1 d .
F3 F -0.1780(2) -0.3504(2) -0.1947(4) 0.1040(11) Uani 1 1 d .
Cu1 Cu 0.0000 0.0000 0.0000 0.02465(13) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 119.1(2) . .
O1 C1 C7 117.2(2) . .
C2 C1 C7 123.8(2) . .
C3 C2 C1 128.4(2) . .
C3 C2 N1 118.0(2) . .
C1 C2 N1 113.7(2) . .
C2 C3 C4 131.7(3) . .
C5 C4 C3 129.8(2) . .
C4 C5 C6 123.7(2) . .
C4 C5 C8 117.9(2) . .
C6 C5 C8 118.4(2) . .
C7 C6 C5 131.2(3) . .
C6 C7 C1 131.1(2) . .
C9 C8 C12 107.3(3) . .
C9 C8 C5 125.2(2) . .
C12 C8 C5 127.2(3) . .
C9 C8 Fe1 69.38(16) . .
C12 C8 Fe1 69.57(16) . .
C5 C8 Fe1 121.73(18) . .
C10 C9 C8 107.9(3) . .
C10 C9 Fe1 70.04(17) . .
C8 C9 Fe1 69.26(16) . .
C11 C10 C9 108.1(3) . .
C11 C10 Fe1 70.14(17) . .
C9 C10 Fe1 69.12(16) . .
C12 C11 C10 108.6(3) . .
C12 C11 Fe1 69.15(17) . .
C10 C11 Fe1 69.34(17) . .
C11 C12 C8 108.1(3) . .
C11 C12 Fe1 70.51(19) . .
C8 C12 Fe1 69.09(16) . .
C17 C13 C14 107.8(3) . .
C17 C13 Fe1 69.76(18) . .
C14 C13 Fe1 70.16(18) . .
C15 C14 C13 107.7(3) . .
C15 C14 Fe1 69.57(19) . .
C13 C14 Fe1 69.41(18) . .
C16 C15 C14 108.1(3) . .
C16 C15 Fe1 69.21(19) . .
C14 C15 Fe1 70.22(19) . .
C15 C16 C17 108.5(3) . .
C15 C16 Fe1 70.57(19) . .
C17 C16 Fe1 70.41(18) . .
C16 C17 C13 107.9(3) . .
C16 C17 Fe1 69.26(19) . .
C13 C17 Fe1 69.86(18) . .
C16 Fe1 C8 161.74(13) . .
C16 Fe1 C9 155.26(13) . .
C8 Fe1 C9 41.37(12) . .
C16 Fe1 C12 124.00(13) . .
C8 Fe1 C12 41.34(11) . .
C9 Fe1 C12 69.27(13) . .
C16 Fe1 C17 40.33(14) . .
C8 Fe1 C17 125.71(13) . .
C9 Fe1 C17 162.59(13) . .
C12 Fe1 C17 108.63(13) . .
C16 Fe1 C13 67.92(14) . .
C8 Fe1 C13 109.02(12) . .
C9 Fe1 C13 125.29(13) . .
C12 Fe1 C13 123.26(13) . .
C17 Fe1 C13 40.39(13) . .
C16 Fe1 C10 119.93(13) . .
C8 Fe1 C10 69.05(12) . .
C9 Fe1 C10 40.84(11) . .
C12 Fe1 C10 68.56(14) . .
C17 Fe1 C10 155.87(13) . .
C13 Fe1 C10 161.07(14) . .
C16 Fe1 C15 40.22(13) . .
C8 Fe1 C15 157.04(13) . .
C9 Fe1 C15 120.45(13) . .
C12 Fe1 C15 159.68(13) . .
C17 Fe1 C15 67.65(14) . .
C13 Fe1 C15 67.81(14) . .
C10 Fe1 C15 106.21(14) . .
C16 Fe1 C14 67.74(14) . .
C8 Fe1 C14 122.49(13) . .
C9 Fe1 C14 107.56(14) . .
C12 Fe1 C14 158.84(13) . .
C17 Fe1 C14 67.78(14) . .
C13 Fe1 C14 40.43(14) . .
C10 Fe1 C14 123.55(14) . .
C15 Fe1 C14 40.22(14) . .
C16 Fe1 C11 106.97(13) . .
C8 Fe1 C11 68.67(12) . .
C9 Fe1 C11 68.53(13) . .
C12 Fe1 C11 40.34(13) . .
C17 Fe1 C11 121.80(14) . .
C13 Fe1 C11 157.81(14) . .
C10 Fe1 C11 40.52(13) . .
C15 Fe1 C11 123.16(14) . .
C14 Fe1 C11 159.65(14) . .
C1 O1 Cu1 114.29(17) . .
C2 N1 C18 111.7(2) . .
C2 N1 C20 110.8(2) . .
C18 N1 C20 109.1(2) . .
C2 N1 Cu1 106.98(15) . .
C18 N1 Cu1 107.30(16) . .
C20 N1 Cu1 110.91(16) . .
N1 C18 C19 112.9(2) . .
C21 C20 N1 113.4(2) . .
O2 S1 O3 114.2(2) . .
O2 S1 O4 114.13(16) . .
O3 S1 O4 116.5(2) . .
O2 S1 C22 102.6(2) . .
O3 S1 C22 102.3(2) . .
O4 S1 C22 104.69(19) . .
F3 C22 F1 108.6(4) . .
F3 C22 F2 105.6(4) . .
F1 C22 F2 107.4(4) . .
F3 C22 S1 111.4(3) . .
F1 C22 S1 111.8(3) . .
F2 C22 S1 111.7(3) . .
O1 Cu1 O1 180.0 3 .
O1 Cu1 N1 84.83(8) 3 3
O1 Cu1 N1 95.17(8) . 3
O1 Cu1 N1 95.17(8) 3 .
O1 Cu1 N1 84.83(8) . .
N1 Cu1 N1 180.0 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.286(3) .
C1 C2 1.423(4) .
C1 C7 1.439(4) .
C2 C3 1.368(4) .
C2 N1 1.470(3) .
C3 C4 1.396(4) .
C4 C5 1.390(4) .
C5 C6 1.424(4) .
C5 C8 1.458(4) .
C6 C7 1.365(4) .
C8 C9 1.438(4) .
C8 C12 1.439(4) .
C8 Fe1 2.035(3) .
C9 C10 1.425(4) .
C9 Fe1 2.036(3) .
C10 C11 1.423(5) .
C10 Fe1 2.049(3) .
C11 C12 1.414(5) .
C11 Fe1 2.059(3) .
C12 Fe1 2.041(3) .
C13 C17 1.413(5) .
C13 C14 1.419(5) .
C13 Fe1 2.048(3) .
C14 C15 1.412(5) .
C14 Fe1 2.058(3) .
C15 C16 1.403(5) .
C15 Fe1 2.049(3) .
C16 C17 1.406(5) .
C16 Fe1 2.032(3) .
C17 Fe1 2.047(3) .
O1 Cu1 1.910(2) .
N1 C18 1.504(3) .
N1 C20 1.505(3) .
N1 Cu1 2.016(2) .
C18 C19 1.505(4) .
C20 C21 1.501(5) .
S1 O2 1.425(3) .
S1 O3 1.436(3) .
S1 O4 1.438(3) .
S1 C22 1.812(4) .
C22 F3 1.320(5) .
C22 F1 1.330(5) .
C22 F2 1.331(5) .
Cu1 O1 1.910(2) 3
Cu1 N1 2.016(2) 3
